GENERAL INFO

Title: 000210753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1092.47146944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6402 1.1834 0.4967 1.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0088 -121.6779 -110.9197 -0.1766 -0.2214 -2.9851

JOB |

Energies

Energy Value Units
SCF Done: -1092.47150527 Eh
Zero-point correction 0.364956 Eh
Thermal correction to Energy 0.382256 Eh
Thermal correction to Enthalpy 0.383200 Eh
Thermal correction to Gibbs Free Energy 0.320063 Eh
Sum of electronic and zero-point Energies -1092.106550 Eh
Sum of electronic and thermal Energies -1092.089249 Eh
Sum of electronic and thermal Enthalpies -1092.088305 Eh
Sum of electronic and thermal Free Energies -1092.151442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1437 0.7697 0.3943 1.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7278 -120.8119 -110.5423 -1.5950 -0.8608 -1.9841

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